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| Studies of n-Octanoi/water Partition Coefficients （lgKow） for Organophosphate Compounds by Density Functional Theory | |
| 作者单位： | LIU Hong-Xia（Department of Material and Chemical Engineering,Guilin Institute of Technology, Guangxi 541004, China） ;WANG Zun-Yao（School of Biological and Chemical Engineering,Jiaxing University, Zhejiang 314001, China） ;ZHAI Zhi-Cai（School of Biological and Chemical Engineering,Jiaxing University, Zhejiang 314001, China） ;LIU Hong-Yan（Department of Material and Chemical Engineering,Guilin Institute of Technology, Guangxi 541004, China） ;WANG Lian-Sheng（State Key Laboratory of Pollution Control and Resources Reuse,School of the Environment, Nanjing University, Nanjing 210093, China） ; |
| 摘 要： | |
| 关 键 词： | 有机磷酸盐化合物 密度函数理论 辛醇/水分配系数 定量结构-性质关系 |
Studies of n-Octanol/water Partition Coefficients (IgKow) for Organophosphate Compounds by Density Functional Theory |
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| LIU Hong-Xia,WANG Zun-Yao,ZHAI Zhi-Cai,LIU Hong-Yan,WANG Lian-Sheng. Studies of n-Octanol/water Partition Coefficients (IgKow) for Organophosphate Compounds by Density Functional Theory[J]. Chinese Journal of Structural Chemistry, 2007, 26(3): 367-373 | |
| Authors: | LIU Hong-Xia WANG Zun-Yao ZHAI Zhi-Cai LIU Hong-Yan WANG Lian-Sheng |
| Affiliation: | 1. Department of Material and Chemical Engineering,Guilin Institute of Technology, Guangxi 541004, China 2. School of Biological and Chemical Engineering,Jiaxing University, Zhejiang 314001, China 3. State Key Laboratory of Pollution Control and Resources Reuse,School of the Environment, Nanjing University, Nanjing 210093, China |
| Abstract: | |
| Keywords: | organophosphate compounds (OPs) n-octanol/water partition coefficients (Kow) quantitative structure-property relationship (QSPR) density functional theory (DFT) Studies Partition Coefficients water Density Functional Theory used predictive validation study optimum stability better power method results test high accuracy predicting model variation inflation factors |
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